Basic information
- CAS
2455-14-3- Standard SMILES
CC(C)(C)C1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O- InChIKey
GQIGHOCYKUBBOE-UHFFFAOYSA-N- Molecular formula
- C28H40O2
- Average molar mass
- 408.6 g/mol
- Monoisotopic mass
- 408.30283051
Overview
3,5,3',5'-Tetra-tert-butyldiphenoquinone is a sesquiterpenoid.
Names & identifiers
- Preferred name
- 3,3',5,5'-Tetra-tert-butyl-4,4'-dibenzoquinone
- IUPAC
- 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
- English name
- 3,3',5,5'-Tetra-tert-butyldiphenoquinone
- Molecular formula
- C28H40O2
- Molecular weight
- 408.62
Names & synonyms
3,3',5,5'-Tetra-tert-butyl-4,4'-dibenzoquinoneRefChem:4848512455-14-33,3',5,5'-Tetra-tert-butyldiphenoquinone3,3',5,5'-Tetra-tert-butyl-4,4'-diphenoquinone3,3',5,5'-Tetra-tert-butyl-[1,1'-bi(cyclohexylidene)]-2,2',5,5'-tetraene-4,4'-dioneTETRA-TERT-BUTYLDIPHENOQUINONEMFCD000517982,6-ditert-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one2,5-Cyclohexadien-1-one, 4-[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]-2,6-bis(1,1-dimethylethyl)-[Bi-2,5-cyclohexadien-1-ylidene]-4,4'-dione, 3,3',5,5'-tetra-tert-butyl-NSC-14478
Show more names
2,2',6,6'-Tetra-tert-butyldiphenoquinoneRARECHEM BW GC 0005Probucol impurity ATetrabutyldiphenoquinone3,3',5,5'-Tetra-tert-butyL3,3',5,5'-Tetra-tert-butyldipheProbucol USP Related Compound AProbuco USP related Substance A2,2',6,6'-Tetra-tert-butyldiphenoqu
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 779
Physicochemical properties
- Melting point
- 242 · 242-244°C
- Boiling point
- 492.6 · 492.6±45.0 °C(Predicted)
- Density
- 1.024 · 1.024±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Tetrahydrofuran
- form
- powder to crystal
- color
- Red to Dark blue to Black
- λmax
- 418.5 to · 418.5 to 420.0nm(THF + MeOH)
- BRN
- 1916759 · 1916759
- InChI
- InChI=1S/C28H40O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16H,1-12H3
- InChIKey
- GQIGHOCYKUBBOE-UHFFFAOYSA-N
- SMILES
- C1(=O)C(C(C)(C)C)=C/C(=C2/C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C/2)/C=C1C(C)(C)C
- FDA UNII
- 4 M92Z38Q9A · 4M92Z38Q9A
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2914699000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesTetra-tert-butyldiphenoquinone is an antioxident used in the prevention of aging/rusting in dyes, rubber and textiles. Metabolite of Probucol (P755100) an antilipemic. Probucol USP Related Compound A.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
陕西科贝莱药物研发有限公司13119135307 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
Related reactions
6 records
Compound notes
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